Rubusic acid

Details

• Internal ID: f8a4d49c-62ba-4a12-ad20-b078cfa8a620
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aR,6aR,6bR,7R,8aR,10S,12aS,14bS)-7,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(C(CC5C4(CCC(C5(C)C)O)C)O)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1C[C@H]([C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)C)O
• InChI: InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)17-25)8-9-20-27(5)11-10-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22-,23+,27+,28+,29-,30-/m0/s1
• InChI Key: URLUTFGAMDECHO-JUCHRSKOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 6.10

Synonyms

• 23984-26-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	93.03%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.84%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.68%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.10%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.06%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.94%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.42%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.62%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.34%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.10%	93.00%

Plants that contains it

• Pedalium murex
• Rubus idaeus

Cross-Links

• PubChem: 101297651
• NPASS: NPC118338
• LOTUS: LTS0007126
• wikiData: Q104401944